ID: ALA1507657
Chembl Id: CHEMBL1507657
PubChem CID: 655864
Max Phase: Preclinical
Molecular Formula: C22H24N4O2S
Molecular Weight: 408.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(c1ccco1)N1CCN(c2nc(C3CC3)nc3sc4c(c23)CCCC4)CC1
Standard InChI: InChI=1S/C22H24N4O2S/c27-22(16-5-3-13-28-16)26-11-9-25(10-12-26)20-18-15-4-1-2-6-17(15)29-21(18)24-19(23-20)14-7-8-14/h3,5,13-14H,1-2,4,6-12H2
Standard InChI Key: DHEVDMHYABXIBV-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
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| Molecular Weight: 408.53 | Molecular Weight (Monoisotopic): 408.1620 | AlogP: 4.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 62.47 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.25 | CX LogP: 4.78 | CX LogD: 4.78 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.66 | Np Likeness Score: -2.21 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. Figuerola-Asencio L, Morales P, Zhao P, Hurst DP, Sayed SS, Colón KL, Gómez-Cañas M, Fernández-Ruiz J, Croatt MP, Reggio PH, Abood ME, Jagerovic N.. (2023) Thienopyrimidine Derivatives as GPR55 Receptor Antagonists: Insight into Structure-Activity Relationship., 14 (1.0): [PMID:36655130] [10.1021/acsmedchemlett.2c00325] |
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